10a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8,10,10-trimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one

• ChemBase编号: 182022
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1ccc(N(C)C)cc1
• Canonical SMILES: O=C1CCN2C(N1)(/C=C/c1ccc(cc1)N(C)C)C(C)(C)c1c2ccc(c1)C
• InChI: InChI=1S/C24H29N3O/c1-17-6-11-21-20(16-17)23(2,3)24(25-22(28)13-15-27(21)24)14-12-18-7-9-19(10-8-18)26(4)5/h6-12,14,16H,13,15H2,1-5H3,(H,25,28)/b14-12+
• InChIKey: UXNSSCNZYKLMHJ-WYMLVPIESA-N

名称和登记号

名称

• IUPAC标准名: 10a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8,10,10-trimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one
• IUPAC传统名: 10a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8,10,10-trimethyl-1H,3H,4H-pyrimido[1,2-a]indol-2-one

登记号

• PubChem SID: 164237932
• PubChem CID: 5289849

理论计算性质

• Acid pKa: 11.442535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.25999
• LogD (pH = 7.4): 5.3392496
• Log P: 5.3403955
• 摩尔折射率: 117.446 cm^3
• 极化性: 43.823906 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds